5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

C18H14F2N4O2S2 — CID 112807755

IUPAC5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3ccccc3nc(SCc3ccc(S(=O)(=O)C(F)F)cc3)n2n1
InChIInChI=1S/C18H14F2N4O2S2/c1-11-21-16-14-4-2-3-5-15(14)22-18(24(16)23-11)27-10-12-6-8-13(9-7-12)28(25,26)17(19)20/h2-9,17H,10H2,1H3
InChIKeyMWXXTNIXIUOZNB-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.87
Rot. Bonds5

About 5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 112807755) has the molecular formula C18H14F2N4O2S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID112807755
Molecular FormulaC18H14F2N4O2S2
Molecular Weight420.47 g/mol
Exact Mass420.05
IUPAC Name5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3ccccc3nc(SCc3ccc(S(=O)(=O)C(F)F)cc3)n2n1
InChIInChI=1S/C18H14F2N4O2S2/c1-11-21-16-14-4-2-3-5-15(14)22-18(24(16)23-11)27-10-12-6-8-13(9-7-12)28(25,26)17(19)20/h2-9,17H,10H2,1H3
InChIKeyMWXXTNIXIUOZNB-UHFFFAOYSA-N
XLogP3.87
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one
CID 112803030
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 112802932
2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 6624310
5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 24601221
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanol
CID 16584695
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 167961936
5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 4087598
1-[2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35364253
5-methyl-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 16612283
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 4172773
5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole
CID 112832338
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 55482715

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline (CID 112807755) is 5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline is Cc1nc2c3ccccc3nc(SCc3ccc(S(=O)(=O)C(F)F)cc3)n2n1.
What is the InChIKey of 5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is MWXXTNIXIUOZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2S2/c1-11-21-16-14-4-2-3-5-15(14)22-18(24(16)23-11)27-10-12-6-8-13(9-7-12)28(25,26)17(19)20/h2-9,17H,10H2,1H3.
What are the key properties of 5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 420.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 112807755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).